EAGER: Establishing a novel computational framework to investigate the role of chemical kinetics in chemical looping combustion

为了限制化石燃料使用对环境的影响，特别是在温室气体排放方面，迫切需要快速开发和部署清洁燃烧技术。化学循环燃烧（CLC）已被确定为用于组合发电和碳捕获的有前途的技术，这是限制并最终减少包括煤或生物质在内的各种燃料的温室气体排放的关键概念。计算模拟在许多与燃烧相关的领域得到了广泛而成功的应用。然而，CLC技术的研究和开发在本质上是不成比例的经验，由于严重缺乏可靠的模型来描述CLC中发生的复杂流体动力学和化学过程。在这个项目中进行的主要活动是开发一个新的计算框架定制CLC应用程序，这将提供前所未有的洞察控制燃烧过程中发生的物理和化学现象。这项工作最终将使高保真计算流体动力学（CFD）模型和软件的制定，以帮助工业设计高效的CLC反应器。该项目将提供教育项目机会，结合先进的计算技术和明确的社会影响。这些项目有可能吸引不同的本科生群体对计算科学与工程，其中妇女和其他URM是可悲的underrepresentedThe拟议EAGER项目的目的是建立一个新的拉格朗日-欧拉计算框架，调查关键过程中CLC在中尺度和实验室规模的领域。将考虑CLC系统中通常涉及的两个反应器，即空气反应器和燃料反应器，在空气反应器中，氧载体通过用空气流氧化而再生，在燃料反应器中，实际燃烧过程通过氧载体对燃料的氧化而发生。本项目的具体目标是：（1）证明拉格朗日-欧拉方法模拟CLC系统（包括高速流化床和鼓泡流化床）特定气固流体力学的潜力;（2）在此框架内，开发新的算法来捕获与CLC相关的高温环境中金属氧化物与周围气体之间特定和复杂的相互作用;和（3）证明需要包括详细的化学动力学和相关的小规模传热和传质过程，以充分捕捉CLC系统中氧载体的特性和性能。这将通过评估CLC对CFD中化学描述详细程度的敏感性来实现。初步模拟将考虑简单的气体燃料氧化常见的，良好的特征金属氧化物。通过这项工作获得的前所未有的初步数据和观察结果将使我们有信心确定未来的研究方向，以显着改善CLC设计和优化的CFD工具。

1638837 - PepiotTo limit the environmental impact of fossil fuel usage, especially in terms of greenhouse gas emissions, a rapid development and deployment of cleaner combustion technologies is urgently needed. Chemical-Looping Combustion (CLC) has been identified as a promising technology for combined power generation and carbon capture, a key concept in limiting, and eventually decreasing green-house gas emissions from a wide variety of fuels, including coal or biomass. Computational simulations are widely and successfully used in many combustion-related areas. Yet, research and development for CLC technologies is disproportionately empirical in nature, due to a critical lack of reliable models to describe the complex hydrodynamics and chemical processes occurring in CLC. The main activity undertaken in this project is the development of a novel computational framework tailored for CLC applications, which will provide unprecedented insight into the controlling physical and chemical phenomena occurring during combustion. This work will eventually enable the formulation of high-fidelity Computational Fluid Dynamics (CFD) models and software to assist industry with the design of efficient CLC reactors. The project will provide educational project opportunities combining advanced computational techniques and a clear societal impact. Such projects have the potential to attract a diverse undergraduate student population toward Computational Science and Engineering, an area in which women and other URM are woefully under-representedThe proposed EAGER project aims at establishing a novel Lagrange-Euler computational framework to investigate key processes in CLC at the meso- and lab-scale. Two reactors typically involved in a CLC system will be considered, namely, an air-reactor, where the oxygen carrier is regenerated through oxidation with an air stream, and a fuel reactor, where the actual combustion process takes place through oxidation of the fuel by the oxygen carrier. The specific objectives of this project are: (1) Demonstrating the potential of a Lagrange-Euler approach to simulate the specific gas-solid hydrodynamics relevant for CLC systems, including high-velocity risers and bubbling fluidized beds; (2) Within this framework, developing novel algorithms to capture the specific and complex interactions between metal oxides and surrounding gases in the high temperature environments relevant to CLC; and (3) Demonstrating the need to include detailed chemical kinetics and associated small-scale heat and mass transfer processes to adequately capture the specificities and performance of oxygen carriers in CLC systems. This will be accomplished by assessing the sensitivities of CLC to the level of details of the chemical description included in CFD. Preliminary simulations will consider simple gaseous fuel oxidation by common, well-characterized metal oxides. The unprecedented preliminary data and observations obtained through this work will allow to identify with confidence future research directions to significantly improve CFD tools for CLC design and optimization.